N-[(1-{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}pyrrolidin-3-yl)methyl]acetamide

• ChemBase编号: 853072
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(c(n2nccc2)ccc(c1)OC)CN1CC(CNC(=O)C)CC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCC(C1)CNC(=O)C)n1cccn1
• InChI: InChI=1S/C18H24N4O2/c1-14(23)19-11-15-6-9-21(12-15)13-16-10-17(24-2)4-5-18(16)22-8-3-7-20-22/h3-5,7-8,10,15H,6,9,11-13H2,1-2H3,(H,19,23)
• InChIKey: GMRLQRPVBMVBDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}pyrrolidin-3-yl)methyl]acetamide
• IUPAC传统名: N-[(1-{[5-methoxy-2-(pyrazol-1-yl)phenyl]methyl}pyrrolidin-3-yl)methyl]acetamide
• 别名: N-({1-[5-methoxy-2-(1H-pyrazol-1-yl)benzyl]pyrrolidin-3-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.417717
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1089556
• LogD (pH = 7.4): -0.4096629
• Log P: 0.93040305
• 摩尔折射率: 94.3694 cm^3
• 极化性: 36.654667 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.63
• LOG S: -2.13
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6